N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide

C19H16FN3O2S2 — CID 45228948

IUPACN-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
SMILESCSc1nccc(-c2cc(F)cc3c2OC(CNC(=O)c2ccsc2)C3)n1
InChIInChI=1S/C19H16FN3O2S2/c1-26-19-21-4-2-16(23-19)15-8-13(20)6-12-7-14(25-17(12)15)9-22-18(24)11-3-5-27-10-11/h2-6,8,10,14H,7,9H2,1H3,(H,22,24)
InChIKeyZZOGYIDCPKHGSK-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.80
Rot. Bonds5

About N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide

N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide (PubChem CID 45228948) has the molecular formula C19H16FN3O2S2 and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
PubChem CID45228948
Molecular FormulaC19H16FN3O2S2
Molecular Weight401.49 g/mol
Exact Mass401.07
IUPAC NameN-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
SMILESCSc1nccc(-c2cc(F)cc3c2OC(CNC(=O)c2ccsc2)C3)n1
InChIInChI=1S/C19H16FN3O2S2/c1-26-19-21-4-2-16(23-19)15-8-13(20)6-12-7-14(25-17(12)15)9-22-18(24)11-3-5-27-10-11/h2-6,8,10,14H,7,9H2,1H3,(H,22,24)
InChIKeyZZOGYIDCPKHGSK-UHFFFAOYSA-N
XLogP3.80
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide (CID 45228948) is N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide is CSc1nccc(-c2cc(F)cc3c2OC(CNC(=O)c2ccsc2)C3)n1.
What is the InChIKey of N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide?
The InChIKey is ZZOGYIDCPKHGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2S2/c1-26-19-21-4-2-16(23-19)15-8-13(20)6-12-7-14(25-17(12)15)9-22-18(24)11-3-5-27-10-11/h2-6,8,10,14H,7,9H2,1H3,(H,22,24).
What are the key properties of N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide?
N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 45228948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).